Can anyone help me with Na+ ion over graphene interaction in siesta?

13 June 2021 1 413 Report

I have built a graphene slab over which placed a sodium ion. I have done pseudo potential correction in the ion but it seems to have no interaction with the graphene surface. In theory, the sodium ion should drag some electrons beneath it over the graphene surface. Can anyone help me on where I am doing wrong? The mesh cutoff and kpoints have been optimized.

Bindiya Babariya

It seems you are checking interactions after doping Na ion.

This paper may help you.

https://arxiv.org/ftp/arxiv/papers/1910/1910.11018.pdf

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